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Table 1 Optimized bond length of CAFI obtained by wb97xd /6-311 + + G (d, p) method for gas phases and solvents

From: Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers

Bond lengths (Ã…)

Gas

Ethanol

Heptane

Methanol

Experimental

C1-N2

1.38

1.381

1.38

1.38

1.386

C1-C5

1.371

1.372

1.371

1.371

1.365

C1-C8

1.431

1.427

1.431

1.431

1.413

N2-C13

1.453

1.455

1.453

1.453

1.462

N2-C14

1.347

1.343

1.347

1.347

1.337

N3-C4

1.385

1.378

1.385

1.385

1.371

N3-C5

1.371

1.371

1.371

1.371

1.371

N3-C12

1.456

1.458

1.456

1.456

1.467

C4-N7

1.404

1.4

1.404

1.404

1.387

C4-O10

1.213

1.22

1.213

1.213

1.223

C5-N6

1.353

1.352

1.353

1.353

1.354

N6-C14

1.324

1.329

1.324

1.324

1.328

N7-C8

1.408

1.408

1.408

1.408

1.421

N7-C11

1.461

1.462

1.461

1.461

1.466

C8-O9

1.217

1.222

1.217

1.217

1.22

C11-H16

1.087

1.086

1.087

1.087

1

C11-H17

1.09

1.09

1.09

1.09

1

C11-H18

1.09

1.09

1.09

1.09

1

C12-H19

1.087

1.086

1.087

1.087

1

C12-H20

1.091

1.091

1.091

1.091

1

C12-H21

1.091

1.091

1.091

1.091

1

C13-H22

1.09

1.089

1.09

1.09

1

C13-H23

1.09

1.089

1.09

1.09

1

C13-H24

1.09

1.089

1.09

1.09

1

C14-H15

1.08

1.08

1.08

1.08

1

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BMC Chemistry

ISSN: 2661-801X

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